[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane

C28H39NO4Si — CID 46178062

IUPAC[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H]3O[C@@H]3CN21
InChIInChI=1S/C28H39NO4Si/c1-28(2,3)34(4,5)32-19-22-25(30-17-20-12-8-6-9-13-20)27(24-26-23(33-26)16-29(22)24)31-18-21-14-10-7-11-15-21/h6-15,22-27H,16-19H2,1-5H3/t22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyAECOZPQARFCHJO-ZRRJEQDASA-N
MW481.71 g/mol
LogP5.01
Rot. Bonds9

About [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane

[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 46178062) has the molecular formula C28H39NO4Si and a molecular weight of 481.71 g/mol. Its IUPAC name is [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID46178062
Molecular FormulaC28H39NO4Si
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC Name[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H]3O[C@@H]3CN21
InChIInChI=1S/C28H39NO4Si/c1-28(2,3)34(4,5)32-19-22-25(30-17-20-12-8-6-9-13-20)27(24-26-23(33-26)16-29(22)24)31-18-21-14-10-7-11-15-21/h6-15,22-27H,16-19H2,1-5H3/t22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyAECOZPQARFCHJO-ZRRJEQDASA-N
XLogP5.01
TPSA43.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane (CID 46178062) is [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H]3O[C@@H]3CN21.
What is the InChIKey of [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is AECOZPQARFCHJO-ZRRJEQDASA-N. The full InChI is InChI=1S/C28H39NO4Si/c1-28(2,3)34(4,5)32-19-22-25(30-17-20-12-8-6-9-13-20)27(24-26-23(33-26)16-29(22)24)31-18-21-14-10-7-11-15-21/h6-15,22-27H,16-19H2,1-5H3/t22-,23-,24-,25-,26-,27-/m1/s1.
What are the key properties of [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane?
[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 481.71 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 46178062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).